diff --git a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config index 9e9da4f653c32c98078bac3dd1813ceaabe5bfed..2deb3d3722c2bb4db87d21ad2b5c55282f64343e 100644 --- a/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config +++ b/templates/octopus/10.3/data.octopus.arm.kpgcc.cpu.config @@ -6,6 +6,8 @@ octopus/10.3 https://octopus-code.org/download/10.3/octopus-10.3.tar.gz octopus- [DEPENDENCY] module purge +yum install -y cmake +yum install blas-devel lapack-devel -y ./jarvis -install kgcc/9.3.1 com module use ./software/modulefiles module load kgcc/9.3.1 @@ -17,17 +19,27 @@ export FC=`which gfortran` ./jarvis -install lapack/3.8.0 gcc ./jarvis -install libxc/4.3.4 gcc ./jarvis -install blas/3.10.0 gcc - +module use ./software/moduledeps/kgcc9.3.1 module load hmpi/1.1.1 +module load blas/3.10.0 +module load lapack/3.8.0 +module load gsl/2.6 +module load libxc/4.3.4 export CC=`which mpicc` export CXX=`which mpicxx` export FC=`which mpifort` export OPAL_PREFIX=$JARVIS_MPI/hmpi1.1.1-kgcc9.3.1/1.1.1 ./jarvis -install fftw/3.3.8 gcc+mpi +module use ./software/moduledeps/kgcc9.3.1-hmpi1.1.1 +module load fftw/3.3.8 +rm -rf octopus-10.3 OCTOPUS +mkdir -p OCTOPUS tar -xvf ${JARVIS_DOWNLOAD}/octopus-10.3.tar.gz [ENV] module use ./software/modulefiles +module use ./software/moduledeps/kgcc9.3.1 +module use ./software/moduledeps/kgcc9.3.1-hmpi1.1.1 module purge module load kgcc/9.3.1 module load hmpi/1.1.1 @@ -36,6 +48,7 @@ module load blas/3.10.0 module load lapack/3.8.0 module load gsl/2.6 module load libxc/4.3.4 +module load fftw/3.3.8 [APP] app_name = octopus @@ -44,7 +57,8 @@ binary_dir = ./software/apps/kgcc9.3.1/octopus/10.3 case_dir = [BUILD] -./configure --prefix=${JARVIS_ROOT}/software/apps/kgcc9.3.1/octopus/10.3 CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 ' LIBS="-Wl,-rpath=${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -L${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -lmathlib -lm " --with-gsl-prefix=${JARVIS_LIBS}/kgcc9.3.1/gsl/2.6 --with-libxc-prefix=${JARVIS_LIBS}/kgcc9.3.1/libxc/4.3.4 --with-fftw-prefix=${JARVIS_LIBS}/kgcc9.3.1/fftw/3.3.8 --with-blas=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/librefblas.a --with-lapack=${JARVIS_LIBS}/kgcc9.3.1/lapack/3.8.0/lib/liblapack.a --enable-mpi +./configure CC=mpicc CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' FC=mpifort FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' LIBS='-Wl,-rpath=${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -L${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -lmathlib -lm' --enable-mpi --prefix=${JARVIS_ROOT}/OCTOPUS --with-gsl-prefix=${GSL_PATH} --with-libxc-prefix=${LIBXC_PATH} --with-fftw-prefix=${FFTW_PATH} + sed -i '185c\ conf%share = &' src/basic/global.F90 sed -i '185a\SHARE_DIR' src/basic/global.F90 sed -i '191c\ conf%cc = &' src/basic/global.F90